tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate

C11H18N2O2 — CID 58030017

IUPACtert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N
InChIInChI=1S/C11H18N2O2/c1-8-6-13(7-9(8)5-12)10(14)15-11(2,3)4/h8-9H,6-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyDIEZVXHFBUITGS-DTWKUNHWSA-N
MW210.28 g/mol
LogP2.01
Rot. Bonds

About tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate (PubChem CID 58030017) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
PubChem CID58030017
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nametert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N
InChIInChI=1S/C11H18N2O2/c1-8-6-13(7-9(8)5-12)10(14)15-11(2,3)4/h8-9H,6-7H2,1-4H3/t8-,9+/m0/s1
InChIKeyDIEZVXHFBUITGS-DTWKUNHWSA-N
XLogP2.01
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 83681070
tert-butyl (3S,5R)-4-cyano-3,5-dimethylpiperidine-1-carboxylate
CID 178097443
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl 3-cyano-4-(methylamino)pyrrolidine-1-carboxylate
CID 130667425
tert-butyl 4-cyano-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582609
tert-butyl (3S,4S)-3-cyano-4-trimethylsilyloxypyrrolidine-1-carboxylate
CID 86616804
tert-butyl 3-cyano-4-hydroxypiperidine-1-carboxylate
CID 83670143
tert-butyl 6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 59529950
tert-butyl (1R,5R)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 124527489
1-acetyl-4-methylpyrrolidine-3-carbonitrile
CID 155356325
tert-butyl 4-cyano-3-hydroxypiperidine-1-carboxylate
CID 54013516
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate (CID 58030017) is tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)C[C@H]1C#N.
What is the InChIKey of tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate?
The InChIKey is DIEZVXHFBUITGS-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-8-6-13(7-9(8)5-12)10(14)15-11(2,3)4/h8-9H,6-7H2,1-4H3/t8-,9+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-cyano-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58030017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).